3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide

C26H29ClN6O3S — CID 137486475

About 3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide

3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide (PubChem CID 137486475) has the molecular formula C26H29ClN6O3S and a molecular weight of 541.08 g/mol. Its IUPAC name is 3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide.

Molecular Properties

• Compound Name: 3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide
• PubChem CID: 137486475
• Molecular Formula: C26H29ClN6O3S
• Molecular Weight: 541.08 g/mol
• Exact Mass: 540.17
• IUPAC Name: 3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide
• SMILES: COc1ccc(C)nc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CS(=O)(=O)C3)C4)C2)C1
• InChI: InChI=1S/C26H29ClN6O3S/c1-16-3-6-22(36-2)25(28-16)32-14-26(15-32)8-18(9-26)24-30-29-23-11-31(20-12-37(34,35)13-20)10-17-7-19(27)4-5-21(17)33(23)24/h3-7,18,20H,8-15H2,1-2H3
• InChIKey: MKTLYDRCCZTQES-UHFFFAOYSA-N
• XLogP: 3.13
• TPSA: 93.45 Ų
• H-Bond Acceptors: 9
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	541.08
LogP ≤ 5	3.13
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide?

The IUPAC name of 3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide (CID 137486475) is 3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide.

What is the SMILES notation for 3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide?

The canonical SMILES for 3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide is COc1ccc(C)nc1N1CC2(CC(c3nnc4n3-c3ccc(Cl)cc3CN(C3CS(=O)(=O)C3)C4)C2)C1.

What is the InChIKey of 3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide?

The InChIKey is MKTLYDRCCZTQES-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H29ClN6O3S/c1-16-3-6-22(36-2)25(28-16)32-14-26(15-32)8-18(9-26)24-30-29-23-11-31(20-12-37(34,35)13-20)10-17-7-19(27)4-5-21(17)33(23)24/h3-7,18,20H,8-15H2,1-2H3.

What are the key properties of 3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide?

3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide has a molecular weight of 541.08 g/mol, XLogP of 3.13, 4 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[8-chloro-1-[2-(3-methoxy-6-methyl-2-pyridinyl)-2-azaspiro[3.3]heptan-6-yl]-4,6-dihydro-[1,2,4]triazolo[4,3-a][1,4]benzodiazepin-5-yl]thietane 1,1-dioxide is sourced from PubChem (CID 137486475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).